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acetamide, 2-[[5-[3-(1,3-dioxo-1H-benz[de]isoquinolin-2(3H)-yl)propyl]-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-N-[3-(1H-imidazol-1-yl)propyl]-

View entire compound with spectra: 2 NMR

acetamide, 2-[[5-[3-(1,3-dioxo-1H-benz[de]isoquinolin-2(3H)-yl)propyl]-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-N-[3-(1H-imidazol-1-yl)propyl]-
SpectraBase Compound ID EMbGSYMbG0O
InChI InChI=1S/C31H29N7O3S/c39-27(33-15-7-17-36-19-16-32-21-36)20-42-31-35-34-26(38(31)23-10-2-1-3-11-23)14-6-18-37-29(40)24-12-4-8-22-9-5-13-25(28(22)24)30(37)41/h1-5,8-13,16,19,21H,6-7,14-15,17-18,20H2,(H,33,39)
InChIKey ARZKLFNIVSNSFZ-UHFFFAOYSA-N
Mol Weight 579.68 g/mol
Molecular Formula C31H29N7O3S
Exact Mass 579.205259 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 28Tl5YaVrgh
Name Acetamide, 2-[[5-[3-(1,3-dioxo-1H-benz[de]isoquinolin-2(3H)-yl)propyl]-4-phenyl-4H-1,2,4-triazol-3-yl]thio]-N-[3-(1H-imidazol-1-yl)propyl]-
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 579.205258993 u
Formula C31H29N7O3S
InChI InChI=1S/C31H29N7O3S/c39-27(33-15-7-17-36-19-16-32-21-36)20-42-31-35-34-26(38(31)23-10-2-1-3-11-23)14-6-18-37-29(40)24-12-4-8-22-9-5-13-25(28(22)24)30(37)41/h1-5,8-13,16,19,21H,6-7,14-15,17-18,20H2,(H,33,39)
InChIKey ARZKLFNIVSNSFZ-UHFFFAOYSA-N
Molecular Weight 579.679 g/mol
SMILES N(C(CSC=1N(C(=NN1)CCCN1C(C2=CC=CC=3C2=C(C1=O)C=CC3)=O)C1=CC=CC=C1)=O)CCCN1C=NC=C1